General Information of the Compound
| Compound ID |
CP0488659
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| Compound Name |
(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-(2-methylpropyl)carbamoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]hexanamide
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| Structure |
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| Formula |
C42H57N13O6
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| Molecular Weight |
840.003
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| Canonical SMILES |
CC(C)CN(NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C)C(=O)N[C@@H](CCCCN)C(N)=O
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| InChI |
InChI=1S/C42H57N13O6/c1-24(2)22-55(54-41(60)36(17-27-20-48-33-13-7-5-11-30(27)33)52-39(58)31(44)18-28-21-46-23-49-28)42(61)53-35(16-26-19-47-32-12-6-4-10-29(26)32)40(59)50-25(3)38(57)51-34(37(45)56)14-8-9-15-43/h4-7,10-13,19-21,23-25,31,34-36,47-48H,8-9,14-18,22,43-44H2,1-3H3,(H2,45,56)(H,46,49)(H,50,59)(H,51,57)(H,52,58)(H,53,61)(H,54,60)/t25-,31+,34+,35+,36-/m1/s1
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| InChIKey |
ZYIVLRIWQBPGDC-VTWNOCJXSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound